2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide

C28H27N5O3 — CID 56599548

IUPAC2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5cc(C(N)=O)ccc5[nH]4)c3)cc2C1
InChIInChI=1S/C28H27N5O3/c1-33-10-9-18-5-7-23(13-22(18)16-33)31-27(35)20-4-2-3-17(11-20)15-30-28(36)25-14-21-12-19(26(29)34)6-8-24(21)32-25/h2-8,11-14,32H,9-10,15-16H2,1H3,(H2,29,34)(H,30,36)(H,31,35)
InChIKeyLGUJCOHTCCZMRF-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.44
Rot. Bonds6

About 2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide

2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide (PubChem CID 56599548) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide
PubChem CID56599548
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5cc(C(N)=O)ccc5[nH]4)c3)cc2C1
InChIInChI=1S/C28H27N5O3/c1-33-10-9-18-5-7-23(13-22(18)16-33)31-27(35)20-4-2-3-17(11-20)15-30-28(36)25-14-21-12-19(26(29)34)6-8-24(21)32-25/h2-8,11-14,32H,9-10,15-16H2,1H3,(H2,29,34)(H,30,36)(H,31,35)
InChIKeyLGUJCOHTCCZMRF-UHFFFAOYSA-N
XLogP3.44
TPSA120.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide?
The IUPAC name of 2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide (CID 56599548) is 2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide?
The canonical SMILES for 2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide is CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5cc(C(N)=O)ccc5[nH]4)c3)cc2C1.
What is the InChIKey of 2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide?
The InChIKey is LGUJCOHTCCZMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-33-10-9-18-5-7-23(13-22(18)16-33)31-27(35)20-4-2-3-17(11-20)15-30-28(36)25-14-21-12-19(26(29)34)6-8-24(21)32-25/h2-8,11-14,32H,9-10,15-16H2,1H3,(H2,29,34)(H,30,36)(H,31,35).
What are the key properties of 2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide?
2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide has a molecular weight of 481.56 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1H-indole-2,5-dicarboxamide is sourced from PubChem (CID 56599548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).